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GCA-ROM is a library which implements graph convolutional autoencoder architecture as a nonlinear model order reduction strategy.

GCA-ROM requires pytorch, pyg, matplotlib, scipy and h5py. They can be easily installed via pip or conda. In the notebook folder, one can find the *.ipynb files ...
GitHub

Geometric deep learning of protein-DNA binding specificity

then, run the below command, replacing test.cif with your valid .pdb or .cif file: docker run --gpus all -it -v $(pwd)/test.cif:/app/input/test.cif -v $(pwd)/results ...